#-------------------------------------------------------------------------------
# Stage 2.4: NVT integration for 2 ns with a timestep of 1 fs
# Temperature 298.2 K
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 2 b 2
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2009 = # of frozen angles
find clusters CPU = 0.002 seconds
reset_timestep 0
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo ${Nthermo}
thermo 0
fix 1 movable nvt temp 298.2 298.2 100 drag 0.0
fix 2 movable ave/time 1 200000 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1
fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt
restart 2000000 2.4.restart
dump sci all custom 200000 2.4.xyz id mol type q xs ys zs
timestep 1
run 2000000
Ewald initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.31866967
estimated absolute RMS force accuracy = 0.0035943933
estimated relative force accuracy = 1.0824409e-05
KSpace vectors: actual max1d max3d = 5279 19 29659
kxmax kymax kzmax = 11 11 19
generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
SHAKE stats (type/ave/delta/count) on step 0
2 0.997389 0.822764 6027
2 96.683 49.3386 2009
Per MPI rank memory allocation (min/avg/max) = 44.66 | 44.71 | 44.86 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 28982.816 67083.793 1.2789064 429.78001 168.02141 200.69457 0 0 18076.424 82565.712 -313.04841 -180450.38 -79439.527 5832.8145
SHAKE stats (type/ave/delta/count) on step 50000
2 0.97 1.22351e-06 6027
2 103.7 9.88675e-05 2009
SHAKE stats (type/ave/delta/count) on step 100000
2 0.97 1.16605e-06 6027
2 103.7 9.17289e-05 2009
SHAKE stats (type/ave/delta/count) on step 150000
2 0.97 1.07188e-06 6027
2 103.7 9.54614e-05 2009
SHAKE stats (type/ave/delta/count) on step 200000
2 0.97 1.07205e-06 6027
2 103.7 9.31688e-05 2009
SHAKE stats (type/ave/delta/count) on step 250000
2 0.97 1.20039e-06 6027
2 103.7 0.000104701 2009
SHAKE stats (type/ave/delta/count) on step 300000
2 0.97 1.87352e-06 6027
2 103.7 0.000110253 2009
SHAKE stats (type/ave/delta/count) on step 350000
2 0.97 1.59262e-06 6027
2 103.7 0.000125312 2009
SHAKE stats (type/ave/delta/count) on step 400000
2 0.97 1.238e-06 6027
2 103.7 0.000116812 2009
SHAKE stats (type/ave/delta/count) on step 450000
2 0.97 1.13634e-06 6027
2 103.7 9.71266e-05 2009
SHAKE stats (type/ave/delta/count) on step 500000
2 0.97 1.3385e-06 6027
2 103.7 0.000102411 2009
SHAKE stats (type/ave/delta/count) on step 550000
2 0.97 1.31139e-06 6027
2 103.7 0.000108485 2009
SHAKE stats (type/ave/delta/count) on step 600000
2 0.97 1.39954e-06 6027
2 103.7 0.000112787 2009
SHAKE stats (type/ave/delta/count) on step 650000
2 0.97 1.55133e-06 6027
2 103.7 0.000121258 2009
SHAKE stats (type/ave/delta/count) on step 700000
2 0.97 1.42963e-06 6027
2 103.7 9.88334e-05 2009
SHAKE stats (type/ave/delta/count) on step 750000
2 0.97 1.37626e-06 6027
2 103.7